Final Magnetic Moment0.651 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.060 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density1.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK8In11 + K |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 301.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 203.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 201.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 268.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 167.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 201.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 268.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 288.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 204.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 227.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 192.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 301.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 167.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 227.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 268.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 167.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 268.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 33.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 167.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 167.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 167.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 192.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 301.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 96.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 335.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 167.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 96.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 301.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 167.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 96.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 227.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 234.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 227.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 268.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 100.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 268.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 303.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
17 | 19 | 8 | 0 | 0 | 0 |
19 | 17 | 8 | 0 | 0 | 0 |
8 | 8 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-166.4 | 211.1 | -38.7 | 0 | 0 | 0 |
211.1 | -166.4 | -38.7 | 0 | 0 | 0 |
-38.7 | -38.7 | 179.4 | 0 | 0 | 0 |
0 | 0 | 0 | 197 | 0 | 0 |
0 | 0 | 0 | 0 | 197 | 0 |
0 | 0 | 0 | 0 | 0 | 250.6 |
Shear Modulus GV3 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy-3.72 |
Poisson's Ratio0.11 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0624 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0479 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0502 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0445 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0439 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1915 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3393 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3831 | 0.193 | 4 |
Rb3Tl (mp-974758) | 0.0016 | 0.115 | 2 |
Na3Be (mp-977194) | 0.0016 | 0.510 | 2 |
NaRu3 (mp-977128) | 0.0016 | 0.814 | 2 |
Li3Cu (mp-975882) | 0.0000 | 0.022 | 2 |
Hf3Mg (mp-1094220) | 0.0016 | 0.084 | 2 |
Pr (mp-97) | 0.0443 | 0.008 | 1 |
Sc (mp-36) | 0.0468 | 0.049 | 1 |
Sm (mp-21377) | 0.0420 | 0.010 | 1 |
Hg (mp-753304) | 0.0461 | 0.012 | 1 |
Th (mp-37) | 0.0437 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv In_d |
Final Energy/Atom-1.4608 eV |
Corrected Energy-5.8434 eV
-5.8434 eV = -5.8434 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)